ChemSpider 2D Image | 2-Methyl-6-(5-methyl-2-oxo-4-imidazolidinyl)hexanoic acid | C11H20N2O3

2-Methyl-6-(5-methyl-2-oxo-4-imidazolidinyl)hexanoic acid

  • Molecular FormulaC11H20N2O3
  • Average mass228.288 Da
  • Monoisotopic mass228.147400 Da
  • ChemSpider ID148512

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methyl-6-(5-methyl-2-oxo-4-imidazolidinyl)hexanoic acid [ACD/IUPAC Name]
2-Methyl-6-(5-methyl-2-oxo-4-imidazolidinyl)hexansäure [German] [ACD/IUPAC Name]
4-Imidazolidinehexanoic acid, α,5-dimethyl-2-oxo- [ACD/Index Name]
Acide 2-méthyl-6-(5-méthyl-2-oxo-4-imidazolidinyl)hexanoïque [French] [ACD/IUPAC Name]
2-methyl-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid
31602-99-0 [RN]
36846-64-7 [RN]
4-IMIDAZOLIDINEHEXANOICACID, A,5-DIMETHYL-2-OXO-
51746-00-0 [RN]
BIOTIN, METHYLDETHIO, α
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC116327 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 473.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.6±6.0 kJ/mol
Flash Point: 239.9±21.2 °C
Index of Refraction: 1.471
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.43
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 212.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-007  (Modified Grain method)
    Subcooled liquid VP: 9.46E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1024
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -11.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7116
   Biowin2 (Non-Linear Model)     :   0.6011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0593  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9039  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3868
   Biowin6 (MITI Non-Linear Model):   0.1777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8807
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00126 Pa (9.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  7.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0791 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2593 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.1
      Log Koc:  1.691 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.111E+010  hours   (8.797E+008 days)
    Half-Life from Model Lake : 2.303E+011  hours   (9.597E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.31e-007       10.6         1000       
   Water     26              360          1000       
   Soil      74              720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 680 hr




                    

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